CID 163107184

[(3s,8s,9s,10r,13r,14s,17r)-17-[(2r)-6-ethyl-5-methylideneoctan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] hexadecanoate

Structural Information

Molecular Formula
C46H80O2
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCC(=C)C(CC)CC)C)C
InChI
InChI=1S/C46H80O2/c1-8-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)36(5)25-24-35(4)37(9-2)10-3/h26,36-37,39-43H,4,8-25,27-34H2,1-3,5-7H3/t36-,39+,40+,41-,42+,43+,45+,46-/m1/s1
InChIKey
AMCUFXUZRAFRCK-CUPOWPQWSA-N
Compound name
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-ethyl-5-methylideneoctan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

664.61584 Da
Monoisotopic Mass

17.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.62312 285.2
[M+Na]+ 687.60506 277.6
[M-H]- 663.60856 283.0
[M+NH4]+ 682.64966 292.7
[M+K]+ 703.57900 268.9
[M+H-H2O]+ 647.61310 275.8
[M+HCOO]- 709.61404 282.2
[M+CH3COO]- 723.62969 282.5
[M+Na-2H]- 685.59051 268.0
[M]+ 664.61529 284.1
[M]- 664.61639 284.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.